Phase stability and interlayer interaction of blue phosphorene

Jeonghwan Ahn, Iuegyun Hong, Yongkyung Kwon, Raymond C. Clay, Luke Shulenburger, Hyeondeok Shin, Anouar Benali

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

In this work, we study the interlayer interactions between sheets of blue phosphorus with quantum Monte Carlo (QMC) methods. We find that as previously observed in black phosphorus, interlayer binding of blue phosphorus cannot be described by van der Waals (vdW) interactions alone within the density functional theory framework. Specifically, while some vdW density functionals produced reasonable binding curves, none of them could provide a correct, even qualitatively, description of charge redistribution due to interlayer binding. We also show that small systematic errors in common practice QMC calculations, such as the choice of optimized geometry and finite-size corrections, are non-negligible given the energy and length scales of this problem. We mitigate some of the major sources of error and report QMC-optimized lattice constant, stacking, and interlayer binding energy for blue phosphorus. It is strongly suggested that these considerations are important and quite general in the modeling of two-dimensional phosphorus allotropes.

Original languageEnglish
Article number085429
JournalPhysical Review B
Volume98
Issue number8
DOIs
StatePublished - Aug 23 2018
Externally publishedYes

Funding

This work was supported by Konkuk University 2014. We also acknowledge the support from the Supercomputing Center of the Korea Institute of Science and Technology Information with supercomputing resources including technical support (Grant No. KSC-2016-C3-001). A.B., R.C.C., H.S., and L.S. were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and the Center for Predictive Simulation of Functional Materials. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-NA0003525.

FundersFunder number
U.S. Department of Energy
Office of Science
Basic Energy Sciences
National Nuclear Security AdministrationDE-NA0003525
Division of Materials Sciences and Engineering
Konkuk University
Korea Institute of Science and Technology InformationKSC-2016-C3-001

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